MMsINC Database Search


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MMsINC code: MMs02804844

Type: Neutral
Formula: C₁₉H₁₈BrClF₂N₂O₄S

SMILES:

Brc1ccc(S(=O)(=O)NCCc2c3cc(OC(Cl)(F)F)ccc3[nH]c2C)cc1OC

InChI:

InChI=1/C19H18BrClF2N2O4S/c1-11-14(15-9-12(29-19(21,22)23)3-6-17(15)25-11)7-8-24-30(26,27)13-4-5-16(20)18(10-13)28-2/h3-6,9-10,24-25H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.948 kcal/mol

Physical Properties
Molecular Weight: 523.782 g/mol	logS: -6.42721	SlogP: 5.35619	Reactive groups: 0

Topological Properties
Globularity: 0.232446	Sterimol/B1: 2.19702	Sterimol/B2: 4.82968	Sterimol/B3: 5.10284
Sterimol/B4: 11.3316	Sterimol/L: 13.9576

Surface and Volume Properties
Accessible surface: 716.342	Positive charged surface: 303.754	Negative charged surface: 407.869	Volume: 394.75
Hydrophobic surface: 463.73	Hydrophilic surface: 252.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.